NMR spectroscopy: quantum-chemical calculations

Michael Buehl; Tanja van Mourik

doi:10.1002/wcms.63

NMR spectroscopy: quantum-chemical calculations

Research output: Contribution to journal › Review article › peer-review

Abstract

The first-principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin-spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special attention is called to cases wherein theory can help in structure determination and refinement, as well as in the interpretation of the observables. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 634-647 DOI:10.1002/wcms.63

Original language	English
Pages (from-to)	634-647
Number of pages	14
Journal	Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume	1
Issue number	4
DOIs	https://doi.org/10.1002/wcms.63
Publication status	Published - 2011

Keywords

SPIN COUPLING-CONSTANTS
DENSITY-FUNCTIONAL THEORY
NUCLEAR-MAGNETIC-RESONANCE
SCALAR J-COUPLINGS
BOND C-13-N-15 3-BOND
BASIS-SET DEPENDENCE
SOLID-STATE
SHIELDING CONSTANTS
DFT CALCULATIONS
SHIFT TENSORS

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title = "NMR spectroscopy: quantum-chemical calculations",

abstract = "The first-principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin-spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special attention is called to cases wherein theory can help in structure determination and refinement, as well as in the interpretation of the observables. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 634-647 DOI:10.1002/wcms.63",

keywords = "SPIN COUPLING-CONSTANTS, DENSITY-FUNCTIONAL THEORY, NUCLEAR-MAGNETIC-RESONANCE, SCALAR J-COUPLINGS, BOND C-13-N-15 3-BOND, BASIS-SET DEPENDENCE, SOLID-STATE, SHIELDING CONSTANTS, DFT CALCULATIONS, SHIFT TENSORS",

author = "Michael Buehl and {van Mourik}, Tanja",

year = "2011",

doi = "10.1002/wcms.63",

language = "English",

volume = "1",

pages = "634--647",

journal = "Wiley Interdisciplinary Reviews: Computational Molecular Science",

issn = "1759-0876",

publisher = "John Wiley & Sons, Ltd",

number = "4",

}

TY - JOUR

T1 - NMR spectroscopy: quantum-chemical calculations

AU - Buehl, Michael

AU - van Mourik, Tanja

PY - 2011

Y1 - 2011

N2 - The first-principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin-spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special attention is called to cases wherein theory can help in structure determination and refinement, as well as in the interpretation of the observables. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 634-647 DOI:10.1002/wcms.63

AB - The first-principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin-spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special attention is called to cases wherein theory can help in structure determination and refinement, as well as in the interpretation of the observables. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 634-647 DOI:10.1002/wcms.63

KW - SPIN COUPLING-CONSTANTS

KW - DENSITY-FUNCTIONAL THEORY

KW - NUCLEAR-MAGNETIC-RESONANCE

KW - SCALAR J-COUPLINGS

KW - BOND C-13-N-15 3-BOND

KW - BASIS-SET DEPENDENCE

KW - SOLID-STATE

KW - SHIELDING CONSTANTS

KW - DFT CALCULATIONS

KW - SHIFT TENSORS

U2 - 10.1002/wcms.63

DO - 10.1002/wcms.63

M3 - Review article

SN - 1759-0876

VL - 1

SP - 634

EP - 647

JO - Wiley Interdisciplinary Reviews: Computational Molecular Science

JF - Wiley Interdisciplinary Reviews: Computational Molecular Science

IS - 4

ER -

NMR spectroscopy: quantum-chemical calculations

Abstract

Keywords

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